Section COLLECTIVE

• Used to constraint collective (general) degrees of freedom, writing langrangian multipliers to file.

• Section path: CP2K_INPUT / MOTION / CONSTRAINT / COLLECTIVE

• This section can be repeated and cannot be optional.

• Subsections

  • RESTRAINT

• Keywords

  • COLVAR
  • EXCLUDE_MM
  • EXCLUDE_QM
  • INTERMOLECULAR
  • MOLECULE
  • MOLNAME
  • TARGET
  • TARGET_GROWTH
  • TARGET_LIMIT

• Keyword descriptions

  COLVAR
  	COLVAR {INT}
  	Specifies the index (in input file order) of the type of colvar to constrain.
  	This optional keyword cannot be repeated and it expects precisely one integer.

  EXCLUDE_MM
  	EXCLUDE_MM <LOGICAL>
  	Does not apply the constraint to the MM region within a QM/MM calculation
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  EXCLUDE_QM
  	EXCLUDE_QM <LOGICAL>
  	Does not apply the constraint to the QM region within a QM/MM calculation
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  INTERMOLECULAR
  	INTERMOLECULAR <LOGICAL>
  	Specify if the constraint/restraint is intermolecular.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  MOLECULE
  	MOLECULE {INTEGER}
  	Specifies the index of the molecule kind (in input file order)on which the constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.
  	This required keyword cannot be repeated and it expects precisely one integer.

  MOLNAME
  	MOLNAME {CHARACTER}
  	Specifies the name of the molecule on which the constraint will be applied.
  	This required keyword cannot be repeated and it expects precisely one word.
  	Alias names for this keyword: SEGNAME

  TARGET
  	TARGET {REAL}
  	Specifies the target value of the constrained collective variable (units depend on the colvar).
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default unit: [internal_cp2k]

  TARGET_GROWTH
  	TARGET_GROWTH {REAL}
  	Specifies the growth speed of the target value of the constrained collective variable.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [internal_cp2k]

  TARGET_LIMIT
  	TARGET_LIMIT {REAL}
  	Specifies the limit of the growth of the target value of the constrained collective variable. By default no limit at the colvar growth is set.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default unit: [internal_cp2k]